sodium 2-{[(1Z)-3-{[(carboxymethyl)amino]methyl}-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene](3-{[(carboxymethyl)amino]methyl}-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl)methyl}benzene-1-sulfonate

• ChemBase编号: 108600
• 分子式: C33H39N2NaO9S
• 平均质量: 662.72553
• 单一同位素质量: 662.22739612
• SMILES: [Na+].CC(C)C1=C/C(=C(\c2c(C)c(CNCC(=O)O)c(O)c(c2)C(C)C)/c2c(cccc2)S(=O)(=O)[O-])/C(=C(CNCC(=O)O)C1=O)C
• Canonical SMILES: OC(=O)CNCC1=C(C)/C(=C(\c2ccccc2S(=O)(=O)[O-])/c2cc(C(C)C)c(c(c2C)CNCC(=O)O)O)/C=C(C1=O)C(C)C.[Na+]
• InChI: InChI=1S/C33H40N2O9S.Na/c1-17(2)22-11-24(19(5)26(32(22)40)13-34-15-29(36)37)31(21-9-7-8-10-28(21)45(42,43)44)25-12-23(18(3)4)33(41)27(20(25)6)14-35-16-30(38)39;/h7-12,17-18,34-35,40H,13-16H2,1-6H3,(H,36,37)(H,38,39)(H,42,43,44);/q;+1/p-1/b31-25+
• InChIKey: HXVXNTQOILFZHN-YRFGZABDSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-{[(1Z)-3-{[(carboxymethyl)amino]methyl}-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene](3-{[(carboxymethyl)amino]methyl}-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl)methyl}benzene-1-sulfonate
• IUPAC传统名: sodium 2-[(3-{[(carboxymethyl)amino]methyl}-4-hydroxy-5-isopropyl-2-methylphenyl)[(1Z)-3-{[(carboxymethyl)amino]methyl}-5-isopropyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
• 别名: GLYCINE THYMOL BLUE

登记号

• PubChem SID: 162106202
• PubChem CID: 24212113

理论计算性质

• Acid pKa: -1.4828618
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -2.8983645
• LogD (pH = 7.4): -2.9520972
• Log P: -1.128886
• 摩尔折射率: 180.5648 cm^3
• 极化性: 66.32955 Å^3
• 极化表面积: 193.16 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05208019

MP Biomedicals Rare Chemical collection